4-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 461282
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H22N4O2/c1-14-8-15(2)10-16(9-14)12-24-7-6-23(13-19(24)25)18-4-5-22-20(26-3)17(18)11-21/h4-5,8-10H,6-7,12-13H2,1-3H3
• InChIKey: PZJIAGXVUFFAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-methoxypyridine-3-carbonitrile
• 别名: 4-[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.516083
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8529854
• LogD (pH = 7.4): 2.854662
• Log P: 2.8546834
• 摩尔折射率: 101.2542 cm^3
• 极化性: 37.73211 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.58
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4